3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one

C42H28Br2ClN7O4 — CID 159678344

IUPAC3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one
SMILESNc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C21H13BrClN3O2.C21H15BrN4O2/c2*22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h1-10,12H,11H2;1-10,12H,11H2,(H2,23,24)
InChIKeyMUWZIRHPBVWZIB-UHFFFAOYSA-N
MW889.99 g/mol
LogP7.90
Rot. Bonds8

About 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one

3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one (PubChem CID 159678344) has the molecular formula C42H28Br2ClN7O4 and a molecular weight of 889.99 g/mol. Its IUPAC name is 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one.

Molecular Properties

Compound Name3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one
PubChem CID159678344
Molecular FormulaC42H28Br2ClN7O4
Molecular Weight889.99 g/mol
Exact Mass887.03
IUPAC Name3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one
SMILESNc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C21H13BrClN3O2.C21H15BrN4O2/c2*22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h1-10,12H,11H2;1-10,12H,11H2,(H2,23,24)
InChIKeyMUWZIRHPBVWZIB-UHFFFAOYSA-N
XLogP7.90
TPSA155.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.99
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one?
The IUPAC name of 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one (CID 159678344) is 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one.
What is the SMILES notation for 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one?
The canonical SMILES for 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one is Nc1ccc(C(=O)c2cn(Cc3cccc(Br)n3)c3ccccc3c2=O)cn1.O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one?
The InChIKey is MUWZIRHPBVWZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClN3O2.C21H15BrN4O2/c2*22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h1-10,12H,11H2;1-10,12H,11H2,(H2,23,24).
What are the key properties of 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one?
3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one has a molecular weight of 889.99 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopyridine-3-carbonyl)-1-[(6-bromo-2-pyridinyl)methyl]quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one is sourced from PubChem (CID 159678344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).